Running dftb with mio-1-1 and 3ob parameters

[bijaya pathak]

Dear all, I'm trying to run dftb with mio-1-1 and 3ob parameters. While I have been able to run the simulations I have some doubts and need some clarification.    

&QS

       METHOD DFTB
         &DFTB
         SELF_CONSISTENT T
         DO_EWALD        T
         DISPERSION      T
         &PARAMETER
         PARAM_FILE_PATH  ./DFTB/3ob
      !  PARAM_FILE_NAME  scc_parameter
         SK_FILE H  O     H-O.skf
         SK_FILE H  H     H-H.skf
         SK_FILE O  O     O-O.skf
         SK_FILE O  H     O-H.skf
         DISPERSION_TYPE D3
         &END PARAMETER
        &END DFTB

        EPS_DEFAULT 1.0E-14

with this input file I'm not being able to run the simulations. The 3ob contains the SK files i have provided manually. It shows the following error.

 *** WARNING in common/cp_files.F:375 :: The file name <> has leading ***
 *** blanks.                                                          ***


 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT] The specified OLD file <> cannot be opened. It does not exist. Data *
 *  \___/                             directory path:                          *
 *    |     /home/apps/spack/opt/spack/linux-centos7-cascadelake/intel-2021.7. *
 *  O/|           0/cp2k-9.1-o5ipcrousgizcftzihldmcqeqkrcncg6/share/data       *
 * /| |                                                                        *
 * / \                                                   common/cp_files.F:395 *
 *******************************************************************************
My question is, do I need to place my parameter folder to the one given in error ? Another issue I have is,

 with the following input file, I'm being able to run the simulation.

    &QS
       ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme).
       METHOD DFTB
       &DFTB
         SELF_CONSISTENT T
         DO_EWALD        T
         DISPERSION      F
         &PARAMETER
         PARAM_FILE_PATH  ./DFTB/scc/
         PARAM_FILE_NAME  scc_parameter
         SK_FILE O  H     O-H.skf
         SK_FILE H  H     H-H.skf
         SK_FILE O  O     O-O.skf
         SK_FILE H  O     H-O.skf
         &END PARAMETER
        &END DFTB
        EPS_DEFAULT 1.0E-14

But here the scc_parameter file is same as the default cp2k file and I have kept the mio-1-1 .skf files along with the original .spl files.  So can anyone tell me if i need the default scc folder with .spl files even when I'm using mio-1-1 or 3ob parameters and if not, whats the issue with my first imput file.

Thanks in advance. Any suggestions are appreciated much.

[Johann Pototschnig]

It seems to be using the wrong path. 

The path to the data directory can be set via the environment:

export CP2K_DATA_DIR=/...

Then you need to put your parameter file there. 

In general you want it to point to the cp2k/data directory of your CP2K build, where basis sets, parameter files, ... are stored. 

I don't know if the relative path for PARAM_FILE_PATH will work for you, try to use the full one. 

[bijaya pathak]

Hi Johann,

Thank you for your reply. I'm running these calculations on a cluster and the cp2k/data directory  do not allow me to make modifications. So is there any way to provide path to the working directory ? Also, why one set of calculations are running if relative path does not work ?

[Johann Pototschnig]

You can use any path for: export CP2K_DATA_DIR=/...

but you have to make sure that the files from cp2k/data that are needed in your computation are there. 

But in your error the filename is empty, so it probably has problems reading it from the input file. maybe due to additional empty spaces. 

[bijaya pathak]

It worked. I changed the path and could run the simulations. Thank you so much.

" But in your error the filename is empty, so it probably has problems reading it from the input file. maybe due to additional empty spaces" what does this mean tho ?